Abstract: Cu(Ⅰ)Y zeolites was prepared with liquid phase ion exchange under the condition of N2 at high temperature．The desulfurization of different sulfur compounds was studied on the Cu(Ⅰ)Y zeolites in a fixed bed adsorber at ambient temperature and pressure and a SCD GC . The results show that the performance of the compounds decreases as follows: benzothiophene (BT) >dibenzothiophene(DBT) >4,6-dimethyldibenzothiophene (4,6-DMDBT) >thiophene (TP) . For the same purpose the adsorption was also calculated in terms of density functional theory (DFT) . The results show the adsorption energies of the thiophenic compounds as follows: benzothiophen (BT) -96.4 kJ/mol, dibenzothiophene (DBT) -88.5 kJ/mol, thiophene (TP) -111.5 kJ/mol, 4,6-dimethyldibenzothiophene (4,6-DMDBT) -83.7 kJ/mol. The results agree with the experiments.

Key words: Cu(Ⅰ)Y zeolites , Adsorptive desulfurization , Density functional theory

摘要： 采用液相离子交换方法且在高温N2 氛下制备Cu(Ⅰ)Y 分子筛。通过固定床、SCD 色谱考察Cu(Ⅰ)
Y 对噻吩(T)、苯并噻吩(BT)、二苯并噻吩(DBT)及4, 6 -二甲基二苯并噻吩(4 , 6 -DMDBT)的选择性吸附。结果
表明, Cu(Ⅰ)Y 对于不同硫化物溶液脱硫效果依次为:苯并噻吩>二苯并噻吩>4, 6 -二甲基二苯并噻吩>噻吩。
为了进一步研究不同硫化物在Cu(Ⅰ)Y 分子筛上的吸附行为, 利用密度泛函理论计算了上述不同硫化物在Cu(Ⅰ)
Y 分子筛上的吸附能, 分子模拟结果表明, 不同的硫化物在Cu(Ⅰ)Y 分子筛表面上的吸附能为:苯并噻吩为-96.4
kJ/mo l, 二苯并噻吩为-88 .5 kJ/ mol , 噻吩为-111 .5 kJ/mo l, 4, 6-二甲基二苯并噻吩为-83 .7 kJ/ mol 。计算结果
和实验值基本吻合。

关键词: Cu(Ⅰ)Y 分子筛 , 吸附脱硫 , 密度泛函理论